2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide

C14H19BrN2OS — CID 107027005

IUPAC2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
SMILESCN1CCCCC1CNC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C14H19BrN2OS/c1-17-7-3-2-4-10(17)9-16-14(18)12-8-11(19)5-6-13(12)15/h5-6,8,10,19H,2-4,7,9H2,1H3,(H,16,18)
InChIKeyRIDYLOZEHIVMRQ-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.95
Rot. Bonds3

About 2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide

2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide (PubChem CID 107027005) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
PubChem CID107027005
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
SMILESCN1CCCCC1CNC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C14H19BrN2OS/c1-17-7-3-2-4-10(17)9-16-14(18)12-8-11(19)5-6-13(12)15/h5-6,8,10,19H,2-4,7,9H2,1H3,(H,16,18)
InChIKeyRIDYLOZEHIVMRQ-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027003
2-bromo-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81110131
2-bromo-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 113259158
4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
CID 114138158
2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide
CID 107032840
2-fluoro-3-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81480197
2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034736
2,5-dimethoxy-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 23390396
2-amino-4-methoxy-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 115413083
2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide
CID 107036030
2-chloro-N-[(2-hydroxycyclohexyl)methyl]-5-sulfanylbenzamide
CID 107031032
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137909

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide (CID 107027005) is 2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide is CN1CCCCC1CNC(=O)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide?
The InChIKey is RIDYLOZEHIVMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-17-7-3-2-4-10(17)9-16-14(18)12-8-11(19)5-6-13(12)15/h5-6,8,10,19H,2-4,7,9H2,1H3,(H,16,18).
What are the key properties of 2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide?
2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide has a molecular weight of 343.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107027005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).